Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 51AC49OLT7
EPA CompTox DTXSID0041359

Structure

InChI Key IYOLBFFHPZOQGW-UHFFFAOYSA-N
Smiles Cc1cc(O)c(Cl)c(C)c1Cl
InChI
InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl2O1
Molecular Weight 190.0
AlogP 3.32
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 133-53-9
NORMAN SUSDAT
FDA SRS 51AC49OLT7
PubChem 8621
ChemSpider 8302.0